Metabolite Acrylic Acid

Name
Acrylic Acid
Description
Not Available
Structure
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 72.0627
Monoisotopic: 72.021129372
Chemical Formula
C3H4O2
InChI Key
NIXOWILDQLNWCW-UHFFFAOYSA-N
InChI
InChI=1S/C3H4O2/c1-2-3(4)5/h2H,1H2,(H,4,5)
IUPAC Name
prop-2-enoic acid
SMILES
OC(=O)C=C
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-004i-9000000000-0699bc1a72211c124b60
GC-MS Spectrum - EI-BGC-MSsplash10-00b9-9000000000-ebdb7274700971cd6f14
LC-MS/MS Spectrum - LC-ESI-QQ , negativeLC-MS/MSsplash10-00di-9000000000-cc4e478e1301778cd785
LC-MS/MS Spectrum - LC-ESI-QQ , negativeLC-MS/MSsplash10-00di-9000000000-e516a2a0fc66993edc39
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-9000000000-f130c45ea134a4c39b19
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-9000000000-a46df494b19d30b6270c
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-9000000000-8828d58d882fab1560f9
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-9000000000-68371c62081cf4ffcb68
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0fk9-9000000000-43cfe09c3baa9b73430c
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-9000000000-e19bb79a8085d8eb4502
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-9000000000-f130c45ea134a4c39b19
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-9000000000-a46df494b19d30b6270c
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-9000000000-8828d58d882fab1560f9
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-9000000000-68371c62081cf4ffcb68
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0fk9-9000000000-43cfe09c3baa9b73430c
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-9000000000-e19bb79a8085d8eb4502
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-101.4778435
predicted
DarkChem Lite v0.1.0
[M-H]-101.3594435
predicted
DarkChem Lite v0.1.0
[M-H]-101.3769435
predicted
DarkChem Lite v0.1.0
[M-H]-117.46341
predicted
DeepCCS 1.0 (2019)
[M-H]-101.4778435
predicted
DarkChem Lite v0.1.0
[M-H]-101.3594435
predicted
DarkChem Lite v0.1.0
[M-H]-101.3769435
predicted
DarkChem Lite v0.1.0
[M-H]-117.46341
predicted
DeepCCS 1.0 (2019)
[M+H]+119.8989
predicted
DeepCCS 1.0 (2019)
[M+H]+119.8989
predicted
DeepCCS 1.0 (2019)
[M+Na]+128.03802
predicted
DeepCCS 1.0 (2019)
[M+Na]+128.03802
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0031647
KEGG Compound
C19501
ChemSpider
6333
ChEBI
18308
ChEMBL
CHEMBL1213529
ZINC
ZINC000000895281
PDBe Ligand
AKR
Predicted Properties
PropertyValueSource
Water Solubility123.0 mg/mLALOGPS
logP0.46ALOGPS
logP0.53Chemaxon
logS0.23ALOGPS
pKa (Strongest Acidic)4.52Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area37.3 Å2Chemaxon
Rotatable Bond Count1Chemaxon
Refractivity17.29 m3·mol-1Chemaxon
Polarizability6.38 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon